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Compound Detail

CHEMBL1645202

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FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645202
Phase Preclinical
Structure Type MOL
InChI Key LDFPQKADFLEDQV-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
4.61
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FNO
MW 325.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.30

Activity Summary

Ki 12 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.23 9.23 0.6 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.23 9.23 0.6 2
Vesicular acetylcholine transporter
CHEMBL4767
 Ki 8.85 8.85 1.4 1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL4931
 Ki 6.68 6.68 211.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 6.43 6.43 372.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 6.34 6.34 456.0 2
Unchecked
CHEMBL612545
 Ki 6.11 6.11 785.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.59 nM 9.23 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... 21126878
Sigma non-opioid intracellular receptor 1 Ki = 0.59 nM 9.23 Binding affinity to sigma 1 receptor by radioligand displacement assay 21962578
Sigma non-opioid intracellular receptor 1 Ki = 0.59 nM 9.23 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain h... 22136765
Vesicular acetylcholine transporter Ki = 1.4 nM 8.85 Binding affinity to VAChT 22136765
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 211.0 nM 6.68 Binding affinity to EBP 22136765
Kappa-type opioid receptor Ki = 372.0 nM 6.43 Displacement of radioligand from kappa opioid receptor 21126878
Kappa-type opioid receptor Ki = 372.0 nM 6.43 Binding affinity to kappa opioid receptor 22136765
Mu-type opioid receptor Ki = 456.0 nM 6.34 Displacement of radioligand from mu opioid receptor 21126878
Mu-type opioid receptor Ki = 456.0 nM 6.34 Binding affinity to mu opioid receptor 22136765
Unchecked Ki = 785.0 nM 6.11 Displacement of [3H]ditolylguanidine from sigma2 receptor in rat liver membrane ... 21126878
Unchecked Ki = 785.0 nM 6.11 Binding affinity to sigma 2 receptor by radioligand displacement assay 21962578
Unchecked Ki = 785.0 nM 6.11 Displacement of [3H]-1,3-di(o-tolyl)guanidine from sigma 2 receptor in rat liver... 22136765

Literature References

PubMed DOI Target Context # Activities
22136765 10.1016/j.bmc.2011.11.002 Unchecked 6
21126878 10.1016/j.bmc.2010.11.013 Unchecked 5
21126878 10.1016/j.bmc.2010.11.013 Sigma non-opioid intracellular receptor 1 1
21126878 10.1016/j.bmc.2010.11.013 Delta-type opioid receptor 1
21126878 10.1016/j.bmc.2010.11.013 Mu-type opioid receptor 1
21126878 10.1016/j.bmc.2010.11.013 Kappa-type opioid receptor 1
21962578 10.1016/j.bmcl.2011.09.028 Sigma non-opioid intracellular receptor 1 1
21962578 10.1016/j.bmcl.2011.09.028 Unchecked 1
22136765 10.1016/j.bmc.2011.11.002 Liver microsomes 1
22136765 10.1016/j.bmc.2011.11.002 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase 1
22136765 10.1016/j.bmc.2011.11.002 Vesicular acetylcholine transporter 1
22136765 10.1016/j.bmc.2011.11.002 Delta-type opioid receptor 1
22136765 10.1016/j.bmc.2011.11.002 Kappa-type opioid receptor 1
22136765 10.1016/j.bmc.2011.11.002 Mu-type opioid receptor 1
22136765 10.1016/j.bmc.2011.11.002 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine